2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine

C25H25Cl2N5O2 — CID 11340966

IUPAC2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine
SMILESClCCOc1ccc(COc2ccccc2Nc2nc(Cl)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C25H25Cl2N5O2/c26-13-14-33-19-11-9-17(10-12-19)15-34-21-8-4-3-7-20(21)29-23-22-24(31-25(27)30-23)32(16-28-22)18-5-1-2-6-18/h3-4,7-12,16,18H,1-2,5-6,13-15H2,(H,29,30,31)
InChIKeyZCVDLAXICTYWBS-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.53
Rot. Bonds9

About 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine

2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine (PubChem CID 11340966) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine
PubChem CID11340966
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine
SMILESClCCOc1ccc(COc2ccccc2Nc2nc(Cl)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C25H25Cl2N5O2/c26-13-14-33-19-11-9-17(10-12-19)15-34-21-8-4-3-7-20(21)29-23-22-24(31-25(27)30-23)32(16-28-22)18-5-1-2-6-18/h3-4,7-12,16,18H,1-2,5-6,13-15H2,(H,29,30,31)
InChIKeyZCVDLAXICTYWBS-UHFFFAOYSA-N
XLogP6.53
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
2-chloro-N-(2-ethoxyphenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574952
2-chloro-9-cyclopentyl-N-(3-phenylpropyl)purin-6-amine
CID 18473321
N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
CID 90332878
9-cyclopentyl-2-methanimidoyl-N-(2-methoxyphenyl)purin-6-amine
CID 23586085
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-chloro-9-cyclopentyl-N-[4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]purin-6-amine
CID 18002167
N-[4-[(2-chloro-9-cyclohexylpurin-6-yl)amino]phenyl]acetamide
CID 117089119
9-cyclopentyl-2-methanimidoyl-N-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]purin-6-amine
CID 23586086
1-(2-chloro-9-cyclopentylpurin-6-yl)-1-(2-chlorophenyl)hydrazine
CID 18001860
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
CID 117080754

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine?
The IUPAC name of 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine (CID 11340966) is 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine?
The canonical SMILES for 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine is ClCCOc1ccc(COc2ccccc2Nc2nc(Cl)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine?
The InChIKey is ZCVDLAXICTYWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c26-13-14-33-19-11-9-17(10-12-19)15-34-21-8-4-3-7-20(21)29-23-22-24(31-25(27)30-23)32(16-28-22)18-5-1-2-6-18/h3-4,7-12,16,18H,1-2,5-6,13-15H2,(H,29,30,31).
What are the key properties of 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine?
2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine has a molecular weight of 498.41 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-(2-chloroethoxy)phenyl]methoxy]phenyl]-9-cyclopentylpurin-6-amine is sourced from PubChem (CID 11340966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).